Molecule

ID:86267

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₁Cl₂N₂O₂P
Molecular Mass
531.369001
Exact Mass
530.07176991
Charge
0
InChI
InChI=1S/C29H21Cl2N2O2P/c1-20-26(28(32-35-20)27-24(30)18-11-19-25(27)31)29(34)33-36(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19H,1H3
InChIKey
LIRGNZYNAGBLDV-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1C(=O)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
8.095099
LogD (pH = 7.4)
8.0951
Log P
8.0951
Molar Refractivity
146.1248
Polarizability
57.354416
Polar Surface Area
55.46
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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